2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol

C25H24ClF2N7O — CID 137252398

IUPAC2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol
SMILESCN(Cc1ncccn1)Cc1nc(N2CCNCC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
InChIInChI=1S/C25H24ClF2N7O/c1-34(13-19-30-6-3-7-31-19)14-20-32-24-15(25(33-20)35-10-8-29-9-11-35)12-16(26)21(23(24)28)22-17(27)4-2-5-18(22)36/h2-7,12,29,36H,8-11,13-14H2,1H3
InChIKeyZLCUMVYRBCWAOR-UHFFFAOYSA-N
MW511.96 g/mol
LogP3.77
Rot. Bonds6

About 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol

2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol (PubChem CID 137252398) has the molecular formula C25H24ClF2N7O and a molecular weight of 511.96 g/mol. Its IUPAC name is 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol
PubChem CID137252398
Molecular FormulaC25H24ClF2N7O
Molecular Weight511.96 g/mol
Exact Mass511.17
IUPAC Name2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol
SMILESCN(Cc1ncccn1)Cc1nc(N2CCNCC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
InChIInChI=1S/C25H24ClF2N7O/c1-34(13-19-30-6-3-7-31-19)14-20-32-24-15(25(33-20)35-10-8-29-9-11-35)12-16(26)21(23(24)28)22-17(27)4-2-5-18(22)36/h2-7,12,29,36H,8-11,13-14H2,1H3
InChIKeyZLCUMVYRBCWAOR-UHFFFAOYSA-N
XLogP3.77
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol
CID 137082267
2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137248769
2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 145378206
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 162766582
1-(7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-2-yl)-N,N-dimethylmethanamine
CID 151135008
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 137082440
2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol
CID 138607658
methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate
CID 158107132
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082257
(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 137082463
[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone
CID 137181506

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol?
The IUPAC name of 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol (CID 137252398) is 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol is CN(Cc1ncccn1)Cc1nc(N2CCNCC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.
What is the InChIKey of 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol?
The InChIKey is ZLCUMVYRBCWAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N7O/c1-34(13-19-30-6-3-7-31-19)14-20-32-24-15(25(33-20)35-10-8-29-9-11-35)12-16(26)21(23(24)28)22-17(27)4-2-5-18(22)36/h2-7,12,29,36H,8-11,13-14H2,1H3.
What are the key properties of 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol?
2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol has a molecular weight of 511.96 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 137252398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).